GENERAL INFO
Title:
azaconazole_CONF18_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205509
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C12H11Cl2N3O2
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27463934
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27463934
Eh
Zero-point correction
0.222232
Eh
Thermal correction to Energy
0.238407
Eh
Thermal correction to Enthalpy
0.239351
Eh
Thermal correction to Gibbs Free Energy
0.176481
Eh
Sum of electronic and zero-point Energies
-1699.052407
Eh
Sum of electronic and thermal Energies
-1699.036233
Eh
Sum of electronic and thermal Enthalpies
-1699.035289
Eh
Sum of electronic and thermal Free Energies
-1699.098158
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.3446
51.9513
55.8516
69.4668
87.2299
98.9522
134.0595
160.9443
169.4775
177.4016
207.2656
254.0248
293.3191
301.0738
347.8189
357.8271
401.1297
404.3530
465.0288
505.1976
528.0935
566.5237
627.9650
662.8167
681.4528
687.7929
719.6308
734.8091
752.1297
764.7291
812.5381
838.2532
858.7953
884.4834
884.7951
907.4198
908.1694
911.9258
955.8105
984.8656
996.1833
1016.8784
1023.7564
1033.8358
1054.3579
1088.8547
1116.5994
1126.5784
1154.7606
1163.4791
1177.5600
1219.9403
1233.9687
1236.9374
1245.5866
1259.5843
1284.8995
1289.9196
1306.5526
1337.1325
1370.3557
1373.5382
1387.7571
1395.7285
1406.7514
1462.1449
1480.6911
1492.3291
1505.7346
1512.3793
1539.0423
1589.7513
1617.5190
3049.0671
3064.0612
3103.3146
3119.0190
3139.0649
3164.5355
3204.3061
3214.7435
3216.7206
3260.8550
3270.0189
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27463934
Eh
Energy
Value
Units
HF
-1699.2746393
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27463934
Eh
Energy
Value
Units
HF
-1699.2746393
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.33851970
Eh
Energy
Value
Units
HF
-1699.3385197
Eh
Report data
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